4-(propan-2-yl)-6-{4-[(propan-2-yloxy)methyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 764808
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(cc(nc1N)C(C)C)N1CCC(CC1)COC(C)C
• Canonical SMILES: CC(OCC1CCN(CC1)c1nc(N)nc(c1)C(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-11(2)14-9-15(19-16(17)18-14)20-7-5-13(6-8-20)10-21-12(3)4/h9,11-13H,5-8,10H2,1-4H3,(H2,17,18,19)
• InChIKey: HGSQGVISPCEPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-{4-[(propan-2-yloxy)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[4-(isopropoxymethyl)piperidin-1-yl]-6-isopropylpyrimidin-2-amine
• 别名: 4-[4-(isopropoxymethyl)piperidin-1-yl]-6-isopropylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.972607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4205422
• LogD (pH = 7.4): 2.7055469
• Log P: 3.172159
• 摩尔折射率: 88.3646 cm^3
• 极化性: 32.795647 Å^3
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.27
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5